Molecule card · MolClass #11140
616267
616267: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 616267HSP90 PPI Inhibition · compound_name4259929Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 11140
- InChIKey
- APKHJGDGWQDBGM-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2nc(nc(N)c2(cc1(OC)))N3CCNCC3
- Standard InChI
- InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)
- Stored Murcko scaffold
- n1cc2ccccc2nc1N3CCNCC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.018
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 616267
Xenopus Actin Polymerization
Dataset #12 · 1378226
Antifungal Pump Inhibitors
Dataset #18 · 4259929